Quantitative Evaluation of Phase Distribution in UHMWPE as Derived from a Combined Use of NMR FID Analysis and Monte Carlo Simulation

• Published in: Applied magnetic resonance Vol. 53; no. 2; pp. 417 - 439
• Main Authors: Hansen, Eddy, Hassani, Alireza
• Format: Journal Article
• Language: English
• Published: Vienna Springer Vienna 01.02.2022; Springer Nature B.V
• Subjects: Atoms and Molecules in Strong Fields; Laser Matter Interaction; Magnetic fields; Mathematical models; Molecular dynamics; Molecular weight; Monte Carlo simulation; NMR; Nuclear magnetic resonance; Organic Chemistry; Original Paper; Parameter estimation; Phase distribution; Physical Chemistry; Physics; Physics and Astronomy; Polyethylene; Polymers; Quantitative analysis; Signal to noise ratio; Solid State Physics; Spectroscopy/Spectrometry; Ultra high molecular weight polyethylene
• ISSN: 0937-9347; 1613-7507
• DOI: 10.1007/s00723-021-01456-6

A new and robust statistical approach is explored with the objective to derive quantitative and reliable information on the molecular dynamics within distinct domains (crystalline, intermediate and amorphous domains) of ultra-high molecular weight polyethylene (UHMWPE). The method consists of a critical evaluation of the free induction decay (FID) model, which is used to generate synthetic FID with a predefined signal-to-noise ratio by Monte Carlo simulations. The application of the method is demonstrated for three UHMWPE samples. A subsequent model fitting of their synthetic FIDs revealed a unique correlation between the error, i.e., standard deviation, of the derived parameters and the FID signal-to-noise ratio (SNR FID ). Moreover, it was found that the method can be used to estimate the minimum required sampling time to obtain reliable parameter estimation of the FID model to experimental data.